Experiment: 5MXE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5C9O

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	3.7-4.3 M NaCl, 100 mM Hepes pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.22

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU SATURN 944+		2014-10-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.9	44.16	98.8	0.071	0.997	14.7	3.6		34331

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	93.4		0.237	0.934		2.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5C9O	1.9	44.16	32591	1702	98.77	0.1676	0.16638	0.19101	RANDOM	12.541

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.04	0.02		0.04		-0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.247
r_dihedral_angle_3_deg	11.121
r_dihedral_angle_4_deg	8.28
r_dihedral_angle_1_deg	7.698
r_long_range_B_refined	3.908
r_long_range_B_other	3.242
r_angle_refined_deg	1.308
r_scangle_other	1.17
r_mcangle_it	1.126
r_mcangle_other	1.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.247
r_dihedral_angle_3_deg	11.121
r_dihedral_angle_4_deg	8.28
r_dihedral_angle_1_deg	7.698
r_long_range_B_refined	3.908
r_long_range_B_other	3.242
r_angle_refined_deg	1.308
r_scangle_other	1.17
r_mcangle_it	1.126
r_mcangle_other	1.125
r_angle_other_deg	0.953
r_scbond_it	0.709
r_scbond_other	0.709
r_mcbond_other	0.65
r_mcbond_it	0.649
r_chiral_restr	0.093
r_bond_refined_d	0.009
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded